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ENH: Add framework for property model parameter generation #251

Merged
merged 60 commits into from
Jan 17, 2024
Merged

ENH: Add framework for property model parameter generation #251

merged 60 commits into from
Jan 17, 2024

Commits on Nov 14, 2023

  1. Refactor Redlich-Kister model candidate generation to operate on a si… 

    …ngle set of features
    @bocklund
    bocklund committed Nov 14, 2023
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  2. More model building refactoring to not automatically make feature set… 

    …s successive

The goal here is that we may have some models that don't want to use
`make_successive` for feature sets.
    @bocklund
    bocklund committed Nov 14, 2023
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Commits on Nov 15, 2023

  1. WIP: unary V0+VA modeling and binary+ternary V0 modeling in notebooks 

    modifies ESPEI code and def breaks gibbs energies, using this commit for backup
    @bocklund
    bocklund committed Nov 15, 2023
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Commits on Nov 25, 2023

  1. Refactoring 

    Factor out TDB analysis from notebook 2
Start moving get_data_quantities to a FittingStep staticmethod
    @bocklund
    bocklund committed Nov 25, 2023
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  2. Add some commented todos for shift_reference_state

    @bocklund
    bocklund committed Nov 25, 2023
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  3. Cleanup/rewrite get_data_quantities for VA parameters 

    Binary VM (VA) fitting looks like it works now!
    @bocklund
    bocklund committed Nov 25, 2023
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  4. Ensure support for higher order interaction parameters 

    The changes are mostly in adding parameters and not really the fitting itself - that was working.

This may be throwaway code (see the comment added), so it's not too complex.
    @bocklund
    bocklund committed Nov 25, 2023
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  5. Support VM_MIX!

    @bocklund
    bocklund committed Nov 25, 2023
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  6. Test of VM(T) data, seems to work

    @bocklund
    bocklund committed Nov 25, 2023
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  7. Cleanups for get_data_quantities for VA params

    @bocklund
    bocklund committed Nov 25, 2023
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  8. Working elastic constant fitting

    @bocklund
    bocklund committed Nov 25, 2023
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  9. Add TODO comment

    @bocklund
    bocklund committed Nov 25, 2023
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Commits on Nov 26, 2023

  1. Cleanup elastic notebook

    @bocklund
    bocklund committed Nov 26, 2023
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  2. ESPEI tests and notebook passing

    @bocklund
    bocklund committed Nov 26, 2023
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Commits on Nov 27, 2023

  1. Add modified version of _get_sample_condition_dicts 

    The idea of the modified version is that we also compute the actual site
fractions because individual site fractions are not currently handled by
ESPEI, but can slip in from existing models if not using a reference
state where those contributions cancel (e.g. no _MIX or _FORM refstates
keep the unary extrapolation). to do this, we'll use the config tuple
and create site fractions from the points dict.

tests currently pass locally
    @bocklund
    bocklund committed Nov 27, 2023
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  2. Move fitting steps and description to new notebook that works

    @bocklund
    bocklund committed Nov 27, 2023
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  3. WIP: refactor: delete get_data_quantities shift_reference_state funct… 

    …ions

Tests pass
    @bocklund
    bocklund committed Nov 27, 2023
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  4. WIP: more refactoring fit_formation_energy 

    tests still passing
    @bocklund
    bocklund committed Nov 27, 2023
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  5. Every day i'm factoring (tests passing)

    @bocklund
    bocklund committed Nov 27, 2023
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Commits on Nov 28, 2023

  1. Refactor: shared binary and ternary interaction code

    @bocklund
    bocklund committed Nov 28, 2023
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  2. Unify endmember and interaction parameter insertion

    @bocklund
    bocklund committed Nov 28, 2023
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  3. move insertion to fit_parameters 

    fit_formation_energy -> fit_parameters
    @bocklund
    bocklund committed Nov 28, 2023
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  4. WIP: be able to insert parameters each step 

    passing tests
    @bocklund
    bocklund committed Nov 28, 2023
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  5. Tweaks to accept non G parameter types

    @bocklund
    bocklund committed Nov 28, 2023
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  6. Fix to replace database symbols in case they slip in

    @bocklund
    bocklund committed Nov 28, 2023
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  7. Update notebook with the new fit_parameters! 

    It's working!
    @bocklund
    bocklund committed Nov 28, 2023
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  8. Support fully qualified ModelFittingDescription in schema 

    Pass through all the function indirection.
    @bocklund
    bocklund committed Nov 28, 2023
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  9. Sketch out some failing tests to get working

    @bocklund
    bocklund committed Nov 28, 2023
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  10. Delete old notebooks

    @bocklund
    bocklund committed Nov 28, 2023
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Commits on Dec 1, 2023

  1. Add local directory to path to import qualified objects

    @bocklund
    bocklund committed Dec 1, 2023
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  2. Remove elastic model and fitting description

    @bocklund
    bocklund committed Dec 1, 2023
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  3. Add failing test_G_lattice_stabilities_do_not_prevent_fitting_other_p… 

    …arameters
    @bocklund
    bocklund committed Dec 1, 2023
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  4. Fix for preventing generating duplicate parameters

    @bocklund
    bocklund committed Dec 1, 2023
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  5. Code cleanup and move full enumeration of candidate models down to de… 

    …buf logging
    @bocklund
    bocklund committed Dec 1, 2023
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  6. implement another test

    @bocklund
    bocklund committed Dec 1, 2023
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  7. more debug logging

    @bocklund
    bocklund committed Dec 1, 2023
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  8. Implement another test

    @bocklund
    bocklund committed Dec 1, 2023
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  9. test tweaks

    @bocklund
    bocklund committed Dec 1, 2023
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  10. Delete redundant test

    @bocklund
    bocklund committed Dec 1, 2023
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Commits on Dec 2, 2023

  1. Implement test for normalizing per mole of formula units

    @bocklund
    bocklund committed Dec 2, 2023
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  2. Implement binary/ternary V0/VA absolute/mix tests

    @bocklund
    bocklund committed Dec 2, 2023
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  3. Remove testing notebook

    @bocklund
    bocklund committed Dec 2, 2023
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  4. Rename molar volume fitting description

    @bocklund
    bocklund committed Dec 2, 2023
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Commits on Dec 3, 2023

  1. CALPHAD -> Calphad in docs

    @bocklund
    bocklund committed Dec 3, 2023
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  2. Tutorial and input docs writeup

    @bocklund
    bocklund committed Dec 3, 2023
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  3. TODO cleanup

    @bocklund
    bocklund committed Dec 3, 2023
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  4. get_data_quantities -> get_response_vector

    @bocklund
    bocklund committed Dec 3, 2023
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  5. Remove transform_data a a public api for FittingStep 

    Add it to AbstractRKMPropertyStep
    @bocklund
    bocklund committed Dec 3, 2023
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  6. rename AbstractRKMPropertyStep to AbstractLinearPropertyStep

    @bocklund
    bocklund committed Dec 3, 2023
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  7. refactor FittingStep.transform_feature for Gibbs params

    @bocklund
    bocklund committed Dec 3, 2023
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  8. Move/rename _get_sample_condition_dicts, delete espei.parameter_selec… 

    …tion.utils

from espei.parameter_selection.utils import _get_sample_condition_dicts

to

from espei.error_functions.non_equilibrium_thermochemical_error import  get_sample_condition_dicts
    @bocklund
    bocklund committed Dec 3, 2023
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  9. fitting_descriptions cleanup

    @bocklund
    bocklund committed Dec 3, 2023
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  10. Add typing in fitting_steps

    @bocklund
    bocklund committed Dec 3, 2023
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  11. Cleanup some TODOs

    @bocklund
    bocklund committed Dec 3, 2023
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  12. TODO and commenting cleanup

    @bocklund
    bocklund committed Dec 3, 2023
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  13. Remove Lu database

    @bocklund
    bocklund committed Dec 3, 2023
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Commits on Dec 5, 2023

  1. add normalization support to parameters 

    VA is normalized per atom
    @bocklund
    bocklund committed Dec 5, 2023
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Commits on Dec 8, 2023

  1. add mixing and absolute value test for V0

    @bocklund
    bocklund committed Dec 8, 2023
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  2. Follow links in dataset recursive glob 

    This is useful for organizing datasets for different runs while having one single source of truth for the data
    @bocklund
    bocklund committed Dec 8, 2023
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Commits on Jan 11, 2024

  1. Fix link for Marker 2018

    @bocklund
    bocklund committed Jan 11, 2024
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